6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

C35H28N2O6 — CID 3281978

About 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide

6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 3281978) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 3281978
• Molecular Formula: C35H28N2O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
• SMILES: NC(=O)N1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccc(O)cc3)C2C1=O
• InChI: InChI=1S/C35H28N2O6/c36-34(43)37-32(41)24-16-15-23-26(29(24)33(37)42)17-27-31(40)25(19-7-3-1-4-8-19)18-28(39)35(27,21-9-5-2-6-10-21)30(23)20-11-13-22(38)14-12-20/h1-15,18,24,26-27,29-30,38H,16-17H2,(H2,36,43)
• InChIKey: YDIBXHRDARBIFX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 134.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?

The IUPAC name of 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (CID 3281978) is 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

What is the SMILES notation for 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?

The canonical SMILES for 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is NC(=O)N1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccc(O)cc3)C2C1=O.

What is the InChIKey of 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?

The InChIKey is YDIBXHRDARBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O6/c36-34(43)37-32(41)24-16-15-23-26(29(24)33(37)42)17-27-31(40)25(19-7-3-1-4-8-19)18-28(39)35(27,21-9-5-2-6-10-21)30(23)20-11-13-22(38)14-12-20/h1-15,18,24,26-27,29-30,38H,16-17H2,(H2,36,43).

What are the key properties of 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide?

6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 3281978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).